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119708-12-2 | 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-[(2R)-2,3-bis[(3,5-dinitrobenzoyl)oxy]propoxy]phenyl]ethyl] 5-methyl ester, (4R)-rel-
CAS No: 119708-12-2 Catalog No: AG000PHB MDL No:
Product Description
Catalog Number:
AG000PHB
Chemical Name:
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-[(2R)-2,3-bis[(3,5-dinitrobenzoyl)oxy]propoxy]phenyl]ethyl] 5-methyl ester, (4R)-rel-
CAS Number:
119708-12-2
Molecular Formula:
C41H34N6O19
Molecular Weight:
914.7375
IUPAC Name:
(4R)-5-[2-[4-[(2R)-2,3-bis[(3,5-dinitrobenzoyl)oxy]propoxy]phenyl]ethoxycarbonyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate
InChI:
InChI=1S/C41H34N6O19/c1-22-35(38(48)49)37(25-5-4-6-28(13-25)43(53)54)36(23(2)42(22)3)41(52)63-12-11-24-7-9-33(10-8-24)64-20-34(66-40(51)27-16-31(46(59)60)19-32(17-27)47(61)62)21-65-39(50)26-14-29(44(55)56)18-30(15-26)45(57)58/h4-10,13-19,34,37H,11-12,20-21H2,1-3H3,(H,48,49)/p-1/t34-,37-/m1/s1
InChI Key:
GMJGNQAFXUWWPU-ZLHGTEGGSA-M
SMILES:
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCc1ccc(cc1)OC[C@@H](OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
Properties
Complexity:
1890
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
913.18g/mol
Formal Charge:
-1
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
913.738g/mol
Monoisotopic Mass:
913.18g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
361A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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